2-(dimethylamino)-2-(3-fluorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide

• ChemBase ID: 401818
• Molecular Formular: C18H21FN2O2
• Molecular Mass: 316.3699432
• Monoisotopic Mass: 316.15870614
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)N(Cc1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)C(c1cccc(c1)F)N(C)C)C
• InChI: InChI=1S/C18H21FN2O2/c1-20(2)17(14-7-5-8-15(19)11-14)18(23)21(3)12-13-6-4-9-16(22)10-13/h4-11,17,22H,12H2,1-3H3
• InChIKey: DWIUEDHYBOVEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide
• Synonyms: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(3-hydroxybenzyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.416209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3438379
• LogD (pH = 7.4): 2.671722
• Log P: 2.8086014
• Molar Refractivity: 88.8561 cm^3
• Polarizability: 33.955006 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -3.16
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5